4-[(1-methylpiperidin-4-yl)oxy]benzoic acid

• ChemBase ID: 284640
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)C)cc1)O
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-14-8-6-12(7-9-14)17-11-4-2-10(3-5-11)13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16)
• InChIKey: YBVIJDLPKKTZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methylpiperidin-4-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(1-methylpiperidin-4-yl)oxy]benzoic acid
• Synonyms: 4-[(1-methylpiperidin-4-yl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD11892500
• PubChem SID: 180670171
• PubChem CID: 18617828

CALCULATED PROPERTIES

• Acid pKa: 4.273611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2389857
• LogD (pH = 7.4): -1.2402457
• Log P: -1.2255195
• Molar Refractivity: 65.2285 cm^3
• Polarizability: 25.178936 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%